Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T59328 Target Info
Target Name Epidermal growth factor receptor (EGFR)
Synonyms Receptor tyrosine-protein kinase erbB-1; Proto-oncogene c-ErbB-1; HER1; ERBB1; ERBB
Target Type Successful Target
Gene Name EGFR
Biochemical Class Kinase
UniProt ID
EGFR_HUMAN
Ligand General Information  Top
Ligand Name N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine Ligand Info
Canonical SMILES CC(C)N1C2=NC(=NC=C2N=C1NC3=CC=CC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
InChI 1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKey BJQHKZQCLPRNHN-UHFFFAOYSA-N
PubChem Compound ID 54759842
Drug Binding Sites of Target  Top
PDB ID: 5X2A      Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(3)
Method X-ray diffraction Resolution 1.85 Å Mutation Yes [1]
PDB Sequence
NQALLRILKE
709
TEFKKIKVLG
719
SGAFGTVYKG
729
LWIPEGEKVK
739
IPVAIKELRE
749

ATSPKANKEI
759
LDEAYVMASV
769
DNPHVCRLLG
779
ICLTSTVQLI
789
MQLMPFGCLL
799

DYVREHKDNI
809
GSQYLLNWCV
819
QIAKGMNYLE
829
DRRLVHRDLA
839
ARNVLVKTPQ
849

HVKITDFGLA
859
KLLVPIKWMA
882
LESILHRIYT
892
HQSDVWSYGV
902
TVWELMTFGS
912

KPYDGIPASE
922
ISSILEKGER
932
LPQPPICTID
942
VYMIMRKCWM
952
IDADSRPKFR
962

ELIIEFSKMA
972
RDPQRYLVIQ
982
GDERMHLPSP
992
TDSNFYRALM
1002
DEEDMVV
Residue
Distance (Å)
LEU718
3.736
GLY719
4.377
VAL726
3.719
ALA743
3.460
ILE744
4.592
LYS745
3.306
LEU788
4.209
MET790
3.125
GLN791
3.708
LEU792
3.722
MET793
2.642
Residue
Distance (Å)
PRO794
3.592
PHE795
4.643
GLY796
3.476
CYS797
4.361
ASP800
4.451
GLU804
3.719
ARG841
4.334
LEU844
3.827
THR854
3.967
ASP855
2.919
LEU858
4.448
PDB ID: 5X26      Crystal structure of EGFR 696-1022 L858R in complex with SKLB(3)
Method X-ray diffraction Resolution 2.95 Å Mutation Yes [1]
PDB Sequence
EAPNQALLRI
706
LKETEFKKIK
716
VLGSGAFGTV
726
YKGLWIPEGE
736
KVKIPVAIKE
746

LREATSPKAN
756
KEILDEAYVM
766
ASVDNPHVCR
776
LLGICLTSTV
786
QLITQLMPFG
796

CLLDYVREHK
806
DNIGSQYLLN
816
WCVQIAKGMN
826
YLEDRRLVHR
836
DLAARNVLVK
846

TPQHVKITDF
856
GRAKLLGAEE
866
VPIKWMALES
885
ILHRIYTHQS
895
DVWSYGVTVW
905

ELMTFGSKPY
915
DGIPASEISS
925
ILEKGERLPQ
935
PPICTIDVYM
945
IMVKCWMIDA
955

DSRPKFRELI
965
IEFSKMARDP
975
QRYLVIQGDE
985
RMHLPEEDMD
1008
DVVDADEYLI
1018

PQ
Residue
Distance (Å)
LEU718
3.770
GLY719
4.709
VAL726
3.914
ALA743
3.470
LYS745
3.656
GLU762
3.847
MET766
3.381
LEU788
4.232
THR790
3.379
GLN791
3.848
LEU792
3.781
Residue
Distance (Å)
MET793
2.498
PRO794
3.431
PHE795
4.408
GLY796
3.516
CYS797
4.770
ASP800
3.676
GLU804
3.703
LEU844
3.563
THR854
4.259
ASP855
4.528
References  Top
REF 1 Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget. 2018 Jan 10;9(17):13652-13665.

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